Try beta.chemspider
[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl][4-(2-methyl-2-propanyl)phenyl]methanone
CC(C)(C)c1ccc(cc1)C(=O)N2CCN(CC2)Cc3ccc4c(c3)OCO4
InChI=1S/C23H28N2O3/c1-23(2,3)19-7-5-18(6-8-19)22(26)25-12-10-24(11-13-25)15-17-4-9-20-21(14-17)28-16-27-20/h4-9,14H,10-13,15-16H2,1-3H3
BSRDPBGRRBTFIE-UHFFFAOYSA-N
CSID:1068829, http://www.chemspider.com/Chemical-Structure.1068829.html (accessed 07:21, Apr 25, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.83 (Adapted Stein & Brown method) Melting Pt (deg C): 209.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.3E-010 (Modified Grain method) Subcooled liquid VP: 3.93E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 23.96 log Kow used: 2.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 265.37 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.985E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.61 (KowWin est) Log Kaw used: -11.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.919 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3074 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8199 (months ) Biowin4 (Primary Survey Model) : 3.0433 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1067 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0705 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.24E-006 Pa (3.93E-008 mm Hg) Log Koa (Koawin est ): 13.919 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.573 Octanol/air (Koa) model: 20.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.979 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 398.6680 E-12 cm3/molecule-sec Half-Life = 0.027 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.317 Min Ozone Reaction: OVERALL Ozone Rate Constant = 9.639999 E-17 cm3/molecule-sec Half-Life = 0.119 Days (at 7E11 mol/cm3) Half-Life = 2.853 Hrs Fraction sorbed to airborne particulates (phi): 0.966 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1516 Log Koc: 3.181 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.308 (BCF = 20.31) log Kow used: 2.61 (estimated) Volatilization from Water: Henry LC: 1.2E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.517E+009 hours (3.965E+008 days) Half-Life from Model Lake : 1.038E+011 hours (4.326E+009 days) Removal In Wastewater Treatment: Total removal: 3.45 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.34 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.14e-005 0.525 1000 Water 13.5 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 0.143 1.3e+004 0 Persistence Time: 2.45e+003 hr
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